*HEADER CHAPERONE 03-AUG-12 SMS21028 *TITLE MDCSGCSRPG-ZN-WATER COMPLEX FROM ACIDIC CONDITIONS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: HEAD-TO-TAIL CYCLIC PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE *KEYWDS METALLOCHAPERONES, ZINC(II), PEPTIDE MODEL, CHAPERONE *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR M.S.SHOSHAN, D.E.SHALEV, E.Y.TSHUVA !NOE constraints used to generate structures of the peptide with ZnCl2 from acidic conditions (Xplor format) !i+1.HN assign (resid 1 and name HN) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 3 and name HN) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 3 and name HN) (resid 4 and name HN) 3.5 1.7 1.1 assign (resid 7 and name HN) (resid 6 and name HN) 4.0 2.2 1.1 !i+2.HN assign (resid 7 and name HN) (resid 5 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HN) (resid 6 and name HN) 2.5 0.7 1.1 !i+3.HN assign (resid 7 and name HN) (resid 4 and name HN) 4.5 2.7 1.1 !i-lr.HN assign (resid 1 and name HN) (resid 10 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HN) (resid 10 and name HN) 4.5 2.7 1.1 !i.FP assign (resid 1 and name HA) (resid 1 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 1 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 1 and name HN) 2.5 0.7 1.1 assign (resid 1 and name HG*) (resid 1 and name HN) 3.0 1.2 1.1 assign (resid 2 and name HA) (resid 2 and name HN) 2.5 0.7 1.1 assign (resid 2 and name HB#) (resid 2 and name HN) 2.5 0.7 1.1 assign (resid 2 and name HB#) (resid 2 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HA) (resid 3 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HB*) (resid 3 and name HN) 3.0 1.2 1.1 assign (resid 4 and name HA) (resid 4 and name HN) 3.0 1.2 1.1 assign (resid 4 and name HB#) (resid 4 and name HN) 4.0 2.2 1.1 assign (resid 4 and name HB#) (resid 4 and name HN) 3.5 1.7 1.1 assign (resid 5 and name HA#) (resid 5 and name HN) 3.0 1.2 1.1 assign (resid 5 and name HA#) (resid 5 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HA) (resid 6 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HB#) (resid 6 and name HN) 3.5 1.7 1.1 assign (resid 6 and name HB#) (resid 6 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HA) (resid 7 and name HN) 2.5 0.7 1.1 assign (resid 7 and name HB*) (resid 7 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HA) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HB*) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HD*) (resid 8 and name HN) 3.5 1.7 1.1 assign (resid 8 and name HG*) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 10 and name HA#) (resid 10 and name HN) 3.0 1.2 1.1 assign (resid 10 and name HA#) (resid 10 and name HN) 3.0 1.2 1.1 !i+1.FP assign (resid 1 and name HA) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 2 and name HN) 4.0 2.2 1.1 assign (resid 2 and name HA) (resid 3 and name HN) 2.5 0.7 1.1 assign (resid 2 and name HB#) (resid 3 and name HN) 3.5 1.7 1.1 assign (resid 2 and name HB#) (resid 3 and name HN) 4.0 2.2 1.1 assign (resid 3 and name HA) (resid 2 and name HN) 4.5 2.7 1.1 assign (resid 3 and name HA) (resid 4 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HB*) (resid 2 and name HN) 4.0 2.2 1.1 assign (resid 3 and name HB*) (resid 4 and name HN) 3.0 1.2 1.1 assign (resid 4 and name HA) (resid 3 and name HN) 4.0 2.2 1.1 assign (resid 4 and name HA) (resid 5 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HA) (resid 6 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HA) (resid 8 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HB*) (resid 6 and name HN) 2.5 0.7 1.1 assign (resid 7 and name HB*) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HD*) (resid 7 and name HN) 4.0 2.2 1.1 assign (resid 9 and name HA) (resid 10 and name HN) 2.5 0.7 1.1 assign (resid 9 and name HA) (resid 8 and name HN) 4.5 2.7 1.1 assign (resid 9 and name HB#) (resid 10 and name HN) 3.0 1.2 1.1 assign (resid 9 and name HB#) (resid 10 and name HN) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HN) 3.5 1.7 1.1 assign (resid 9 and name HG#) (resid 10 and name HN) 5.0 3.2 1.1 !i+2.FP assign (resid 1 and name HA) (resid 3 and name HN) 3.5 1.7 1.1 assign (resid 1 and name HB#) (resid 3 and name HN) 3.0 1.2 1.1 assign (resid 3 and name HA) (resid 5 and name HN) 4.5 2.7 1.1 assign (resid 3 and name HB*) (resid 1 and name HN) 5.0 3.2 1.1 assign (resid 3 and name HB*) (resid 5 and name HN) 4.0 2.2 1.1 assign (resid 5 and name HA#) (resid 7 and name HN) 3.0 1.2 1.1 assign (resid 5 and name HA#) (resid 7 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HA) (resid 8 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HB#) (resid 8 and name HN) 3.0 1.2 1.5 assign (resid 6 and name HB#) (resid 8 and name HN) 3.0 1.2 1.5 assign (resid 7 and name HB*) (resid 5 and name HN) 4.0 2.2 1.1 assign (resid 8 and name HA) (resid 6 and name HN) 4.5 2.7 1.1 assign (resid 8 and name HB*) (resid 6 and name HN) 4.0 2.2 1.1 assign (resid 8 and name HD*) (resid 10 and name HN) 4.0 2.2 1.1 assign (resid 8 and name HD*) (resid 6 and name HN) 5.0 3.2 1.1 assign (resid 8 and name HG*) (resid 10 and name HN) 5.0 3.2 1.1 assign (resid 8 and name HG*) (resid 6 and name HN) 3.5 1.7 1.1 !i+3.FP assign (resid 4 and name HA) (resid 7 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HB*) (resid 10 and name HN) 5.0 3.2 1.1 !i-lr.FP assign (resid 10 and name HA#) (resid 1 and name HN) 2.5 0.7 1.1 assign (resid 10 and name HA#) (resid 1 and name HN) 2.5 0.7 1.1 assign (resid 10 and name HA#) (resid 2 and name HN) 4.5 2.7 1.1 assign (resid 10 and name HA#) (resid 2 and name HN) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 10 and name HN) 4.5 2.7 1.1 assign (resid 1 and name HB#) (resid 6 and name HN) 4.0 2.2 1.1 assign (resid 1 and name HB#) (resid 7 and name HN) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HN) 4.5 2.7 1.1 assign (resid 1 and name HG*) (resid 8 and name HN) 4.0 2.2 1.1 assign (resid 3 and name HA) (resid 7 and name HN) 4.5 2.7 1.1 assign (resid 7 and name HB*) (resid 1 and name HN) 4.5 2.7 1.1 assign (resid 7 and name HB*) (resid 2 and name HN) 5.0 3.2 1.1 assign (resid 7 and name HB*) (resid 3 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HB*) (resid 1 and name HN) 4.5 2.7 1.1 assign (resid 8 and name HG*) (resid 1 and name HN) 4.0 2.2 1.1 assign (resid 9 and name HA) (resid 1 and name HN) 3.0 1.2 1.1 !i.AL assign (resid 1 and name HA) (resid 1 and name HB#) 3.5 1.7 1.1 assign (resid 1 and name HA) (resid 1 and name HB#) 2.5 0.7 1.1 assign (resid 1 and name HA) (resid 1 and name HG*) 4.5 2.7 1.1 assign (resid 1 and name HB1) (resid 1 and name HB2) 3.5 1.7 1.1 assign (resid 1 and name HG*) (resid 1 and name HB#) 2.5 0.7 1.1 assign (resid 1 and name HG*) (resid 1 and name HB#) 3.0 1.2 1.1 assign (resid 2 and name HA) (resid 2 and name HB#) 3.0 1.2 1.1 assign (resid 2 and name HA) (resid 2 and name HB#) 3.0 1.2 1.1 assign (resid 2 and name HB1) (resid 2 and name HB2) 2.5 0.7 1.1 assign (resid 3 and name HA) (resid 3 and name HB*) 3.5 1.7 1.1 assign (resid 7 and name HA) (resid 7 and name HB*) 4.0 2.2 1.1 assign (resid 8 and name HA) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 8 and name HA) (resid 8 and name HE) 4.0 2.2 1.1 assign (resid 8 and name HA) (resid 8 and name HG*) 2.5 0.7 1.1 assign (resid 8 and name HB*) (resid 8 and name HE) 3.0 1.2 1.1 assign (resid 8 and name HB*) (resid 8 and name HG*) 3.5 1.7 1.1 assign (resid 8 and name HD*) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 8 and name HD*) (resid 8 and name HE) 3.0 1.2 1.1 assign (resid 8 and name HD*) (resid 8 and name HG*) 2.5 0.7 1.1 assign (resid 8 and name HG*) (resid 8 and name HE) 3.0 1.2 1.1 assign (resid 9 and name HA) (resid 9 and name HB#) 3.0 1.2 1.1 assign (resid 9 and name HA) (resid 9 and name HB#) 2.5 0.7 1.1 assign (resid 9 and name HA) (resid 9 and name HG#) 4.0 2.2 1.1 assign (resid 9 and name HA) (resid 9 and name HG#) 3.5 1.7 1.1 assign (resid 9 and name HB1) (resid 9 and name HB2) 2.5 0.7 1.1 assign (resid 9 and name HB#) (resid 9 and name HG#) 4.0 2.2 1.1 assign (resid 9 and name HB#) (resid 9 and name HG#) 4.5 2.7 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 4.0 2.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 2.5 0.7 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 2.5 0.7 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 4.0 2.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.0 1.2 1.1 assign (resid 9 and name HG#) (resid 9 and name HB#) 4.0 2.2 1.1 assign (resid 9 and name HG1) (resid 9 and name HG2) 5.0 3.2 1.1 assign (resid 9 and name HG#) (resid 9 and name HB#) 4.0 2.2 1.1 !i+1.AL assign (resid 7 and name HB*) (resid 8 and name HG*) 3.5 1.7 1.1 assign (resid 8 and name HA) (resid 9 and name HG#) 4.0 2.2 1.5 assign (resid 8 and name HA) (resid 9 and name HG#) 4.0 2.2 1.5 assign (resid 9 and name HB#) (resid 8 and name HB*) 4.0 2.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HA) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HA) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HB*) 3.5 1.7 1.1 assign (resid 9 and name HD#) (resid 8 and name HE) 4.5 2.7 1.1 assign (resid 9 and name HD#) (resid 8 and name HG*) 2.5 0.7 1.5 assign (resid 9 and name HD#) (resid 8 and name HG*) 3.0 1.2 1.5 !i+2.AL assign (resid 3 and name HB*) (resid 1 and name HB#) 3.5 1.7 1.1 assign (resid 6 and name HA) (resid 8 and name HG*) 5.0 3.2 1.1 assign (resid 6 and name HB#) (resid 8 and name HG*) 4.5 2.7 1.1 !i-lr.AL assign (resid 1 and name HB#) (resid 8 and name HB*) 4.0 2.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HB*) 4.0 2.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HE) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HE) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HG*) 3.5 1.7 1.1 assign (resid 1 and name HB#) (resid 8 and name HG*) 4.0 2.2 1.1 assign (resid 1 and name HG*) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 1 and name HG*) (resid 8 and name HE) 5.0 3.2 1.1 assign (resid 1 and name HG*) (resid 8 and name HG*) 3.0 1.2 1.1 assign (resid 7 and name HB*) (resid 1 and name HB#) 3.0 1.2 1.1 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 MET 1 H MET 1 -2.096 2.191 -1.465 2 HA MET 1 HA MET 1 -2.626 2.944 1.415 3 HB2 MET 1 2HB MET 1 -1.530 0.529 0.156 4 HB3 MET 1 1HB MET 1 -0.624 1.075 1.562 5 HG2 MET 1 2HG MET 1 -3.610 0.988 1.731 6 HG3 MET 1 1HG MET 1 -2.738 -0.540 1.781 7 HE1 MET 1 3HE MET 1 -3.156 2.976 3.204 8 HE2 MET 1 1HE MET 1 -1.390 2.962 3.126 9 HE3 MET 1 2HE MET 1 -2.206 2.998 4.687 10 H ASP 2 H ASP 2 -0.286 3.125 -1.230 11 HA ASP 2 HA ASP 2 1.517 4.660 -1.485 12 HB2 ASP 2 2HB ASP 2 -0.235 5.822 0.296 13 HB3 ASP 2 1HB ASP 2 1.264 5.777 1.232 14 H CYS 3 H CYS 3 1.453 2.067 0.255 15 HA CYS 3 HA CYS 3 3.863 2.367 1.942 16 HB2 CYS 3 2HB CYS 3 1.809 0.234 1.340 17 HB3 CYS 3 1HB CYS 3 3.246 -0.135 2.279 18 H SER 4 H SER 4 4.854 -0.252 1.565 19 HA SER 4 HA SER 4 5.758 -0.354 -1.284 20 HB2 SER 4 2HB SER 4 7.255 0.093 1.209 21 HB3 SER 4 1HB SER 4 7.875 -1.280 0.296 22 HG SER 4 HG SER 4 8.041 0.087 -1.511 23 H GLY 5 H GLY 5 4.197 -2.079 -1.535 24 HA2 GLY 5 2HA GLY 5 3.779 -4.447 -1.617 25 HA3 GLY 5 1HA GLY 5 5.012 -4.680 -0.358 26 H CYS 6 H CYS 6 2.146 -2.758 -0.793 27 HA CYS 6 HA CYS 6 0.328 -3.703 1.123 28 HB2 CYS 6 2HB CYS 6 2.327 -3.270 2.621 29 HB3 CYS 6 1HB CYS 6 2.197 -1.586 2.164 30 H SER 7 H SER 7 2.014 -1.157 -0.516 31 HA SER 7 HA SER 7 0.299 1.010 -0.100 32 HB2 SER 7 2HB SER 7 2.614 0.609 -1.307 33 HB3 SER 7 1HB SER 7 1.588 0.476 -2.725 34 HG SER 7 HG SER 7 2.462 2.658 -1.862 35 H ARG 8 H ARG 8 -0.129 -1.928 -1.761 36 HA ARG 8 HA ARG 8 -1.708 -2.562 -3.469 37 HB2 ARG 8 2HB ARG 8 -3.344 -0.979 -1.440 38 HB3 ARG 8 1HB ARG 8 -3.894 -2.366 -2.376 39 HG2 ARG 8 2HG ARG 8 -1.737 -2.393 -0.309 40 HG3 ARG 8 1HG ARG 8 -3.318 -3.151 -0.189 41 HD2 ARG 8 2HD ARG 8 -2.655 -4.360 -2.371 42 HD3 ARG 8 1HD ARG 8 -0.998 -3.877 -1.949 43 HE ARG 8 HE ARG 8 -2.555 -5.100 0.232 44 HH11 ARG 8 1HH2 ARG 8 -0.635 -5.756 -2.535 45 HH12 ARG 8 2HH2 ARG 8 0.235 -7.060 -1.799 46 HH21 ARG 8 1HH1 ARG 8 -1.268 -6.664 1.302 47 HH22 ARG 8 2HH1 ARG 8 -0.124 -7.575 0.373 48 HA PRO 9 HA PRO 9 -2.957 1.045 -5.706 49 HB2 PRO 9 2HB PRO 9 -5.644 0.970 -6.145 50 HB3 PRO 9 1HB PRO 9 -4.524 -0.189 -6.890 51 HG2 PRO 9 2HG PRO 9 -6.474 -0.596 -4.750 52 HG3 PRO 9 1HG PRO 9 -5.686 -1.784 -5.802 53 HD2 PRO 9 2HD PRO 9 -5.010 -1.090 -3.090 54 HD3 PRO 9 1HD PRO 9 -4.246 -2.304 -4.143 55 H GLY 10 H GLY 10 -3.497 1.045 -2.617 56 HA2 GLY 10 2HA GLY 10 -4.335 3.858 -2.596 57 HA3 GLY 10 1HA GLY 10 -5.572 2.789 -1.952 58 H1 HOH 201 H2 CYS 3 1.328 -0.282 6.627 59 H2 HOH 201 H1 CYS 3 0.223 0.752 6.741 Start of MODEL 2 1 H1 MET 1 H MET 1 -2.311 1.649 -1.291 2 HA MET 1 HA MET 1 -2.596 2.295 1.602 3 HB2 MET 1 2HB MET 1 -1.322 0.278 -0.091 4 HB3 MET 1 1HB MET 1 -0.399 0.655 1.354 5 HG2 MET 1 2HG MET 1 -3.350 0.174 1.580 6 HG3 MET 1 1HG MET 1 -2.291 -1.202 1.373 7 HE1 MET 1 3HE MET 1 -2.623 1.679 4.872 8 HE2 MET 1 1HE MET 1 -3.443 1.704 3.305 9 HE3 MET 1 2HE MET 1 -1.774 2.250 3.438 10 H ASP 2 H ASP 2 -0.514 3.135 -1.080 11 HA ASP 2 HA ASP 2 1.130 4.836 -1.240 12 HB2 ASP 2 2HB ASP 2 -0.651 5.853 0.367 13 HB3 ASP 2 1HB ASP 2 0.504 5.460 1.646 14 H CYS 3 H CYS 3 1.671 2.134 -0.297 15 HA CYS 3 HA CYS 3 4.060 2.597 1.475 16 HB2 CYS 3 2HB CYS 3 2.293 0.187 1.022 17 HB3 CYS 3 1HB CYS 3 3.600 0.289 2.192 18 H SER 4 H SER 4 4.853 -0.161 1.085 19 HA SER 4 HA SER 4 5.740 -0.260 -1.761 20 HB2 SER 4 2HB SER 4 7.962 -0.962 -0.859 21 HB3 SER 4 1HB SER 4 7.515 0.657 -0.328 22 HG SER 4 HG SER 4 6.828 -0.245 1.633 23 H GLY 5 H GLY 5 4.777 -1.899 1.197 24 HA2 GLY 5 2HA GLY 5 4.567 -4.461 -0.318 25 HA3 GLY 5 1HA GLY 5 5.115 -4.434 1.361 26 H CYS 6 H CYS 6 2.549 -2.972 -0.501 27 HA CYS 6 HA CYS 6 0.214 -4.077 0.170 28 HB2 CYS 6 2HB CYS 6 -0.493 -2.789 2.259 29 HB3 CYS 6 1HB CYS 6 0.568 -4.170 2.503 30 H SER 7 H SER 7 2.099 -1.435 -0.578 31 HA SER 7 HA SER 7 0.576 0.814 -0.410 32 HB2 SER 7 2HB SER 7 2.519 1.175 -1.555 33 HB3 SER 7 1HB SER 7 2.451 -0.394 -2.342 34 HG SER 7 HG SER 7 0.939 0.437 -3.771 35 H ARG 8 H ARG 8 -0.178 -2.085 -2.163 36 HA ARG 8 HA ARG 8 -1.813 -2.492 -3.863 37 HB2 ARG 8 2HB ARG 8 -3.316 -1.172 -1.568 38 HB3 ARG 8 1HB ARG 8 -3.918 -2.440 -2.628 39 HG2 ARG 8 2HG ARG 8 -2.741 -4.086 -1.610 40 HG3 ARG 8 1HG ARG 8 -1.395 -3.041 -1.209 41 HD2 ARG 8 2HD ARG 8 -2.209 -2.995 0.900 42 HD3 ARG 8 1HD ARG 8 -3.558 -2.031 0.267 43 HE ARG 8 HE ARG 8 -3.637 -5.008 0.130 44 HH11 ARG 8 1HH2 ARG 8 -4.634 -2.238 1.822 45 HH12 ARG 8 2HH2 ARG 8 -6.279 -2.747 2.001 46 HH21 ARG 8 1HH1 ARG 8 -5.893 -5.571 0.025 47 HH22 ARG 8 2HH1 ARG 8 -6.993 -4.636 0.982 48 HA PRO 9 HA PRO 9 -3.194 1.246 -5.727 49 HB2 PRO 9 2HB PRO 9 -5.908 1.419 -5.820 50 HB3 PRO 9 1HB PRO 9 -4.990 0.208 -6.738 51 HG2 PRO 9 2HG PRO 9 -6.656 -0.118 -4.348 52 HG3 PRO 9 1HG PRO 9 -6.175 -1.312 -5.565 53 HD2 PRO 9 2HD PRO 9 -5.046 -0.927 -2.965 54 HD3 PRO 9 1HD PRO 9 -4.524 -2.062 -4.232 55 H GLY 10 H GLY 10 -3.535 1.276 -2.545 56 HA2 GLY 10 2HA GLY 10 -3.923 4.154 -2.464 57 HA3 GLY 10 1HA GLY 10 -5.315 3.292 -1.818 58 H1 HOH 201 H2 CYS 3 0.337 -0.328 6.404 59 H2 HOH 201 H1 CYS 3 1.486 0.636 6.166 Start of MODEL 3 1 H1 MET 1 H MET 1 -2.229 1.828 -1.266 2 HA MET 1 HA MET 1 -2.363 2.443 1.670 3 HB2 MET 1 2HB MET 1 -1.198 0.366 -0.061 4 HB3 MET 1 1HB MET 1 -0.177 0.829 1.291 5 HG2 MET 1 2HG MET 1 -3.038 0.410 1.921 6 HG3 MET 1 1HG MET 1 -2.168 -1.026 1.429 7 HE1 MET 1 3HE MET 1 -2.068 -2.420 3.644 8 HE2 MET 1 1HE MET 1 -3.381 -1.265 3.914 9 HE3 MET 1 2HE MET 1 -2.202 -1.577 5.187 10 H ASP 2 H ASP 2 -0.614 3.185 -1.259 11 HA ASP 2 HA ASP 2 1.116 4.738 -1.692 12 HB2 ASP 2 2HB ASP 2 -0.702 5.791 0.138 13 HB3 ASP 2 1HB ASP 2 0.860 6.061 0.917 14 H CYS 3 H CYS 3 1.734 2.233 -0.421 15 HA CYS 3 HA CYS 3 4.130 3.042 1.172 16 HB2 CYS 3 2HB CYS 3 3.527 1.451 2.786 17 HB3 CYS 3 1HB CYS 3 1.986 2.145 2.296 18 H SER 4 H SER 4 4.693 -0.035 1.349 19 HA SER 4 HA SER 4 5.626 -0.328 -1.490 20 HB2 SER 4 2HB SER 4 7.594 0.286 -0.525 21 HB3 SER 4 1HB SER 4 7.064 -0.182 1.089 22 HG SER 4 HG SER 4 8.551 -1.549 -0.688 23 H GLY 5 H GLY 5 4.721 -2.108 1.492 24 HA2 GLY 5 2HA GLY 5 4.791 -4.592 -0.173 25 HA3 GLY 5 1HA GLY 5 5.012 -4.590 1.574 26 H CYS 6 H CYS 6 2.753 -2.809 -0.216 27 HA CYS 6 HA CYS 6 0.452 -4.139 -0.430 28 HB2 CYS 6 2HB CYS 6 -0.692 -3.384 1.813 29 HB3 CYS 6 1HB CYS 6 0.187 -4.899 1.746 30 H SER 7 H SER 7 2.108 -1.744 -1.060 31 HA SER 7 HA SER 7 0.790 0.670 -0.359 32 HB2 SER 7 2HB SER 7 2.585 1.225 -1.631 33 HB3 SER 7 1HB SER 7 2.674 -0.397 -2.297 34 HG SER 7 HG SER 7 0.893 1.656 -3.131 35 H ARG 8 H ARG 8 -0.065 -2.012 -2.334 36 HA ARG 8 HA ARG 8 -1.760 -2.324 -3.929 37 HB2 ARG 8 2HB ARG 8 -3.253 -1.003 -1.637 38 HB3 ARG 8 1HB ARG 8 -3.811 -2.328 -2.650 39 HG2 ARG 8 2HG ARG 8 -2.582 -3.897 -1.553 40 HG3 ARG 8 1HG ARG 8 -1.297 -2.786 -1.165 41 HD2 ARG 8 2HD ARG 8 -2.194 -2.823 0.930 42 HD3 ARG 8 1HD ARG 8 -3.409 -1.728 0.244 43 HE ARG 8 HE ARG 8 -3.784 -4.677 0.038 44 HH11 ARG 8 1HH1 ARG 8 -5.369 -1.811 -0.339 45 HH12 ARG 8 2HH1 ARG 8 -6.702 -2.176 0.705 46 HH21 ARG 8 1HH2 ARG 8 -5.251 -5.049 1.992 47 HH22 ARG 8 2HH2 ARG 8 -6.634 -4.008 2.027 48 HA PRO 9 HA PRO 9 -3.154 1.557 -5.569 49 HB2 PRO 9 2HB PRO 9 -5.854 1.453 -5.870 50 HB3 PRO 9 1HB PRO 9 -4.744 0.443 -6.819 51 HG2 PRO 9 2HG PRO 9 -6.566 -0.312 -4.661 52 HG3 PRO 9 1HG PRO 9 -5.801 -1.323 -5.898 53 HD2 PRO 9 2HD PRO 9 -5.006 -0.970 -3.152 54 HD3 PRO 9 1HD PRO 9 -4.271 -2.012 -4.393 55 H GLY 10 H GLY 10 -3.461 1.278 -2.502 56 HA2 GLY 10 2HA GLY 10 -4.476 3.985 -2.105 57 HA3 GLY 10 1HA GLY 10 -5.557 2.757 -1.460 58 H1 HOH 201 H2 CYS 3 3.224 -0.316 4.794 59 H2 HOH 201 H1 CYS 3 1.985 0.391 5.315 Start of MODEL 4 1 H1 MET 1 H MET 1 -2.320 1.941 -1.706 2 HA MET 1 HA MET 1 -2.302 3.048 1.070 3 HB2 MET 1 2HB MET 1 -1.975 0.396 -0.090 4 HB3 MET 1 1HB MET 1 -0.540 0.851 0.821 5 HG2 MET 1 2HG MET 1 -3.329 1.074 1.938 6 HG3 MET 1 1HG MET 1 -2.313 -0.350 2.138 7 HE1 MET 1 3HE MET 1 -3.716 1.189 4.048 8 HE2 MET 1 1HE MET 1 -2.914 2.441 5.009 9 HE3 MET 1 2HE MET 1 -2.590 0.739 5.327 10 H ASP 2 H ASP 2 -0.736 4.603 1.233 11 HA ASP 2 HA ASP 2 1.323 4.969 -0.796 12 HB2 ASP 2 2HB ASP 2 0.143 6.413 1.329 13 HB3 ASP 2 1HB ASP 2 1.845 6.240 1.773 14 H CYS 3 H CYS 3 1.683 2.409 -0.224 15 HA CYS 3 HA CYS 3 3.860 2.254 1.861 16 HB2 CYS 3 2HB CYS 3 1.409 0.848 1.344 17 HB3 CYS 3 1HB CYS 3 2.752 -0.280 1.234 18 H SER 4 H SER 4 4.653 -0.300 1.282 19 HA SER 4 HA SER 4 5.592 -0.476 -1.532 20 HB2 SER 4 2HB SER 4 7.321 0.821 -0.373 21 HB3 SER 4 1HB SER 4 7.324 -0.321 0.969 22 HG SER 4 HG SER 4 8.980 -0.967 -0.288 23 H GLY 5 H GLY 5 4.101 -2.298 -1.462 24 HA2 GLY 5 2HA GLY 5 4.002 -4.730 -1.371 25 HA3 GLY 5 1HA GLY 5 5.173 -4.693 -0.035 26 H CYS 6 H CYS 6 2.247 -2.972 -0.766 27 HA CYS 6 HA CYS 6 0.278 -3.853 0.964 28 HB2 CYS 6 2HB CYS 6 1.946 -3.658 2.752 29 HB3 CYS 6 1HB CYS 6 2.257 -1.990 2.283 30 H SER 7 H SER 7 2.123 -1.373 -0.526 31 HA SER 7 HA SER 7 0.650 0.920 -0.212 32 HB2 SER 7 2HB SER 7 2.478 1.307 -1.474 33 HB3 SER 7 1HB SER 7 2.445 -0.315 -2.153 34 HG SER 7 HG SER 7 0.624 1.743 -2.856 35 H ARG 8 H ARG 8 -0.213 -2.044 -1.663 36 HA ARG 8 HA ARG 8 -1.975 -2.636 -3.172 37 HB2 ARG 8 2HB ARG 8 -3.357 -0.732 -1.242 38 HB3 ARG 8 1HB ARG 8 -4.051 -2.157 -2.002 39 HG2 ARG 8 2HG ARG 8 -3.104 -3.587 -0.553 40 HG3 ARG 8 1HG ARG 8 -1.608 -2.675 -0.460 41 HD2 ARG 8 2HD ARG 8 -2.381 -2.155 1.629 42 HD3 ARG 8 1HD ARG 8 -3.344 -0.955 0.743 43 HE ARG 8 HE ARG 8 -4.837 -3.288 0.542 44 HH11 ARG 8 1HH1 ARG 8 -5.190 -0.668 2.306 45 HH12 ARG 8 2HH1 ARG 8 -5.655 -1.413 3.799 46 HH21 ARG 8 1HH2 ARG 8 -4.702 -4.597 2.813 47 HH22 ARG 8 2HH2 ARG 8 -5.379 -3.637 4.085 48 HA PRO 9 HA PRO 9 -3.079 0.794 -5.751 49 HB2 PRO 9 2HB PRO 9 -5.774 0.732 -6.123 50 HB3 PRO 9 1HB PRO 9 -4.684 -0.513 -6.763 51 HG2 PRO 9 2HG PRO 9 -6.608 -0.670 -4.573 52 HG3 PRO 9 1HG PRO 9 -5.845 -1.970 -5.502 53 HD2 PRO 9 2HD PRO 9 -5.138 -0.999 -2.887 54 HD3 PRO 9 1HD PRO 9 -4.409 -2.338 -3.802 55 H GLY 10 H GLY 10 -3.542 1.204 -2.704 56 HA2 GLY 10 2HA GLY 10 -4.301 4.011 -2.893 57 HA3 GLY 10 1HA GLY 10 -5.543 3.039 -2.105 58 H1 HOH 201 H2 CYS 3 -0.098 -0.785 6.624 59 H2 HOH 201 H1 CYS 3 1.403 -0.563 6.605 Start of MODEL 5 1 H1 MET 1 H MET 1 -2.222 1.933 -1.403 2 HA MET 1 HA MET 1 -2.706 2.672 1.469 3 HB2 MET 1 2HB MET 1 -1.296 0.518 -0.005 4 HB3 MET 1 1HB MET 1 -0.688 0.907 1.588 5 HG2 MET 1 2HG MET 1 -3.467 0.866 1.842 6 HG3 MET 1 1HG MET 1 -3.088 -0.485 0.799 7 HE1 MET 1 3HE MET 1 -4.249 0.209 3.721 8 HE2 MET 1 1HE MET 1 -2.854 0.907 4.554 9 HE3 MET 1 2HE MET 1 -3.472 -0.671 5.034 10 H ASP 2 H ASP 2 -0.387 3.231 -1.128 11 HA ASP 2 HA ASP 2 1.328 4.876 -1.242 12 HB2 ASP 2 2HB ASP 2 -0.545 5.877 0.443 13 HB3 ASP 2 1HB ASP 2 0.813 5.737 1.563 14 H CYS 3 H CYS 3 1.596 2.170 -0.103 15 HA CYS 3 HA CYS 3 3.853 2.505 1.834 16 HB2 CYS 3 2HB CYS 3 2.186 0.117 1.011 17 HB3 CYS 3 1HB CYS 3 3.318 0.174 2.358 18 H SER 4 H SER 4 4.310 -0.476 0.938 19 HA SER 4 HA SER 4 5.626 -0.082 -1.687 20 HB2 SER 4 2HB SER 4 7.071 0.481 0.451 21 HB3 SER 4 1HB SER 4 7.170 -1.270 0.606 22 HG SER 4 HG SER 4 8.766 -0.967 -0.759 23 H GLY 5 H GLY 5 4.845 -2.270 1.026 24 HA2 GLY 5 2HA GLY 5 4.655 -4.506 -0.951 25 HA3 GLY 5 1HA GLY 5 5.068 -4.747 0.745 26 H CYS 6 H CYS 6 2.784 -2.378 0.366 27 HA CYS 6 HA CYS 6 0.375 -3.932 0.184 28 HB2 CYS 6 2HB CYS 6 -0.379 -3.317 2.466 29 HB3 CYS 6 1HB CYS 6 0.979 -4.436 2.488 30 H SER 7 H SER 7 1.907 -1.658 -0.889 31 HA SER 7 HA SER 7 0.536 0.786 -0.127 32 HB2 SER 7 2HB SER 7 2.832 0.343 -1.299 33 HB3 SER 7 1HB SER 7 1.867 0.185 -2.757 34 HG SER 7 HG SER 7 1.454 2.265 -2.722 35 H ARG 8 H ARG 8 -0.110 -2.029 -1.847 36 HA ARG 8 HA ARG 8 -1.611 -2.554 -3.573 37 HB2 ARG 8 2HB ARG 8 -3.368 -1.133 -1.548 38 HB3 ARG 8 1HB ARG 8 -3.710 -2.631 -2.410 39 HG2 ARG 8 2HG ARG 8 -2.237 -3.884 -1.119 40 HG3 ARG 8 1HG ARG 8 -1.334 -2.485 -0.615 41 HD2 ARG 8 2HD ARG 8 -2.497 -2.584 1.293 42 HD3 ARG 8 1HD ARG 8 -3.866 -1.970 0.345 43 HE ARG 8 HE ARG 8 -3.938 -4.615 -0.248 44 HH11 ARG 8 1HH1 ARG 8 -5.581 -3.010 1.925 45 HH12 ARG 8 2HH1 ARG 8 -5.522 -4.163 3.217 46 HH21 ARG 8 1HH2 ARG 8 -3.025 -6.070 1.755 47 HH22 ARG 8 2HH2 ARG 8 -4.076 -5.894 3.121 48 HA PRO 9 HA PRO 9 -3.088 1.002 -5.732 49 HB2 PRO 9 2HB PRO 9 -5.802 1.030 -5.918 50 HB3 PRO 9 1HB PRO 9 -4.793 -0.192 -6.720 51 HG2 PRO 9 2HG PRO 9 -6.527 -0.446 -4.367 52 HG3 PRO 9 1HG PRO 9 -5.939 -1.693 -5.479 53 HD2 PRO 9 2HD PRO 9 -4.928 -1.056 -2.875 54 HD3 PRO 9 1HD PRO 9 -4.311 -2.260 -4.031 55 H GLY 10 H GLY 10 -3.473 1.269 -2.585 56 HA2 GLY 10 2HA GLY 10 -3.989 4.111 -2.698 57 HA3 GLY 10 1HA GLY 10 -5.391 3.253 -2.070 58 H1 HOH 201 H2 CYS 3 0.968 -0.891 6.267 59 H2 HOH 201 H1 CYS 3 -0.459 -0.378 6.236 Start of MODEL 6 1 H1 MET 1 H MET 1 -2.332 1.906 -1.661 2 HA MET 1 HA MET 1 -2.242 3.142 1.056 3 HB2 MET 1 2HB MET 1 -1.745 0.432 -0.004 4 HB3 MET 1 1HB MET 1 -0.463 1.016 1.047 5 HG2 MET 1 2HG MET 1 -3.330 1.215 1.894 6 HG3 MET 1 1HG MET 1 -2.458 -0.299 2.048 7 HE1 MET 1 3HE MET 1 -0.280 2.762 2.106 8 HE2 MET 1 1HE MET 1 -0.317 3.380 3.758 9 HE3 MET 1 2HE MET 1 -1.712 3.592 2.708 10 H ASP 2 H ASP 2 -0.653 4.670 1.148 11 HA ASP 2 HA ASP 2 1.383 4.913 -0.940 12 HB2 ASP 2 2HB ASP 2 0.212 6.633 0.789 13 HB3 ASP 2 1HB ASP 2 1.648 6.232 1.737 14 H CYS 3 H CYS 3 1.649 2.371 -0.189 15 HA CYS 3 HA CYS 3 3.780 2.239 1.934 16 HB2 CYS 3 2HB CYS 3 1.345 0.859 1.356 17 HB3 CYS 3 1HB CYS 3 2.664 -0.292 1.224 18 H SER 4 H SER 4 4.636 -0.299 1.398 19 HA SER 4 HA SER 4 5.696 -0.432 -1.383 20 HB2 SER 4 2HB SER 4 7.602 -0.939 0.851 21 HB3 SER 4 1HB SER 4 7.891 -0.161 -0.703 22 HG SER 4 HG SER 4 7.526 0.986 1.635 23 H GLY 5 H GLY 5 4.203 -2.251 -1.463 24 HA2 GLY 5 2HA GLY 5 4.047 -4.671 -1.431 25 HA3 GLY 5 1HA GLY 5 5.193 -4.694 -0.073 26 H CYS 6 H CYS 6 2.257 -2.979 -0.821 27 HA CYS 6 HA CYS 6 0.274 -3.903 0.849 28 HB2 CYS 6 2HB CYS 6 1.886 -3.769 2.682 29 HB3 CYS 6 1HB CYS 6 2.226 -2.090 2.271 30 H SER 7 H SER 7 2.093 -1.390 -0.596 31 HA SER 7 HA SER 7 0.594 0.885 -0.202 32 HB2 SER 7 2HB SER 7 2.503 1.251 -1.400 33 HB3 SER 7 1HB SER 7 2.353 -0.273 -2.265 34 HG SER 7 HG SER 7 1.197 0.690 -3.753 35 H ARG 8 H ARG 8 -0.249 -2.055 -1.682 36 HA ARG 8 HA ARG 8 -1.996 -2.640 -3.214 37 HB2 ARG 8 2HB ARG 8 -3.388 -0.757 -1.271 38 HB3 ARG 8 1HB ARG 8 -4.070 -2.188 -2.028 39 HG2 ARG 8 2HG ARG 8 -3.099 -3.610 -0.580 40 HG3 ARG 8 1HG ARG 8 -1.619 -2.674 -0.482 41 HD2 ARG 8 2HD ARG 8 -2.397 -2.136 1.595 42 HD3 ARG 8 1HD ARG 8 -3.417 -0.990 0.699 43 HE ARG 8 HE ARG 8 -4.557 -3.669 0.770 44 HH11 ARG 8 1HH2 ARG 8 -5.214 -0.488 1.363 45 HH12 ARG 8 2HH2 ARG 8 -6.200 -0.742 2.763 46 HH21 ARG 8 1HH1 ARG 8 -5.386 -4.099 3.057 47 HH22 ARG 8 2HH1 ARG 8 -6.297 -2.786 3.723 48 HA PRO 9 HA PRO 9 -3.116 0.837 -5.728 49 HB2 PRO 9 2HB PRO 9 -5.812 0.772 -6.099 50 HB3 PRO 9 1HB PRO 9 -4.720 -0.461 -6.762 51 HG2 PRO 9 2HG PRO 9 -6.641 -0.659 -4.571 52 HG3 PRO 9 1HG PRO 9 -5.875 -1.943 -5.521 53 HD2 PRO 9 2HD PRO 9 -5.164 -1.006 -2.891 54 HD3 PRO 9 1HD PRO 9 -4.437 -2.333 -3.827 55 H GLY 10 H GLY 10 -3.567 1.181 -2.673 56 HA2 GLY 10 2HA GLY 10 -4.404 3.979 -2.824 57 HA3 GLY 10 1HA GLY 10 -5.569 2.956 -1.988 58 H1 HOH 201 H2 CYS 3 0.656 -1.376 6.553 59 H2 HOH 201 H1 CYS 3 -0.266 -0.176 6.687 Start of MODEL 7 1 H1 MET 1 H MET 1 -2.196 2.169 -1.393 2 HA MET 1 HA MET 1 -2.483 2.573 1.586 3 HB2 MET 1 2HB MET 1 -1.155 0.524 -0.122 4 HB3 MET 1 1HB MET 1 -0.506 0.810 1.479 5 HG2 MET 1 2HG MET 1 -3.425 0.607 1.440 6 HG3 MET 1 1HG MET 1 -2.643 -0.849 0.844 7 HE1 MET 1 3HE MET 1 -2.281 -2.748 3.851 8 HE2 MET 1 1HE MET 1 -2.360 -2.592 2.091 9 HE3 MET 1 2HE MET 1 -3.769 -2.213 3.076 10 H ASP 2 H ASP 2 -0.464 3.179 -1.242 11 HA ASP 2 HA ASP 2 1.330 4.700 -1.531 12 HB2 ASP 2 2HB ASP 2 -0.269 5.612 0.785 13 HB3 ASP 2 1HB ASP 2 1.391 6.217 0.766 14 H CYS 3 H CYS 3 1.674 2.113 -0.343 15 HA CYS 3 HA CYS 3 3.933 2.529 1.596 16 HB2 CYS 3 2HB CYS 3 2.192 0.145 0.921 17 HB3 CYS 3 1HB CYS 3 3.401 0.187 2.193 18 H SER 4 H SER 4 4.722 -0.256 1.179 19 HA SER 4 HA SER 4 5.875 -0.251 -1.573 20 HB2 SER 4 2HB SER 4 7.270 0.390 0.680 21 HB3 SER 4 1HB SER 4 7.467 -1.360 0.685 22 HG SER 4 HG SER 4 8.694 -1.217 -1.027 23 H GLY 5 H GLY 5 4.885 -2.051 1.322 24 HA2 GLY 5 2HA GLY 5 4.544 -4.490 -0.373 25 HA3 GLY 5 1HA GLY 5 5.096 -4.591 1.303 26 H CYS 6 H CYS 6 2.560 -3.063 -0.528 27 HA CYS 6 HA CYS 6 0.195 -4.042 0.029 28 HB2 CYS 6 2HB CYS 6 -0.540 -3.056 2.205 29 HB3 CYS 6 1HB CYS 6 0.634 -4.356 2.374 30 H SER 7 H SER 7 2.063 -1.646 -0.917 31 HA SER 7 HA SER 7 0.682 0.726 -0.317 32 HB2 SER 7 2HB SER 7 2.921 0.217 -1.507 33 HB3 SER 7 1HB SER 7 1.941 0.063 -2.955 34 HG SER 7 HG SER 7 2.738 2.199 -2.651 35 H ARG 8 H ARG 8 -0.181 -2.018 -2.159 36 HA ARG 8 HA ARG 8 -1.806 -2.314 -3.909 37 HB2 ARG 8 2HB ARG 8 -3.207 -0.974 -1.566 38 HB3 ARG 8 1HB ARG 8 -3.894 -2.189 -2.640 39 HG2 ARG 8 2HG ARG 8 -1.500 -2.629 -0.903 40 HG3 ARG 8 1HG ARG 8 -3.114 -3.240 -0.576 41 HD2 ARG 8 2HD ARG 8 -2.949 -4.201 -2.983 42 HD3 ARG 8 1HD ARG 8 -1.201 -3.972 -2.758 43 HE ARG 8 HE ARG 8 -2.284 -5.185 -0.410 44 HH11 ARG 8 1HH2 ARG 8 -1.162 -5.764 -3.604 45 HH12 ARG 8 2HH2 ARG 8 -1.088 -7.484 -3.418 46 HH21 ARG 8 1HH1 ARG 8 -2.377 -7.459 -0.200 47 HH22 ARG 8 2HH1 ARG 8 -1.775 -8.443 -1.493 48 HA PRO 9 HA PRO 9 -3.108 1.527 -5.632 49 HB2 PRO 9 2HB PRO 9 -5.804 1.425 -6.010 50 HB3 PRO 9 1HB PRO 9 -4.677 0.389 -6.907 51 HG2 PRO 9 2HG PRO 9 -6.565 -0.313 -4.794 52 HG3 PRO 9 1HG PRO 9 -5.752 -1.356 -5.974 53 HD2 PRO 9 2HD PRO 9 -5.055 -0.899 -3.209 54 HD3 PRO 9 1HD PRO 9 -4.296 -2.006 -4.379 55 H GLY 10 H GLY 10 -3.602 1.131 -2.545 56 HA2 GLY 10 2HA GLY 10 -4.562 3.897 -2.176 57 HA3 GLY 10 1HA GLY 10 -5.681 2.679 -1.577 58 H1 HOH 201 H2 CYS 3 1.600 0.134 6.002 59 H2 HOH 201 H1 CYS 3 0.101 0.310 6.174 Start of MODEL 8 1 H1 MET 1 H MET 1 -2.174 2.249 -1.384 2 HA MET 1 HA MET 1 -2.457 2.707 1.586 3 HB2 MET 1 2HB MET 1 -1.124 0.559 -0.011 4 HB3 MET 1 1HB MET 1 -0.567 0.887 1.613 5 HG2 MET 1 2HG MET 1 -3.416 0.813 1.636 6 HG3 MET 1 1HG MET 1 -2.848 -0.606 0.767 7 HE1 MET 1 3HE MET 1 -3.193 1.439 3.656 8 HE2 MET 1 1HE MET 1 -2.595 0.584 5.085 9 HE3 MET 1 2HE MET 1 -4.093 0.072 4.310 10 H ASP 2 H ASP 2 -0.402 3.103 -1.270 11 HA ASP 2 HA ASP 2 1.363 4.636 -1.640 12 HB2 ASP 2 2HB ASP 2 0.793 6.608 -0.672 13 HB3 ASP 2 1HB ASP 2 -0.407 5.725 0.270 14 H CYS 3 H CYS 3 1.512 2.082 -0.061 15 HA CYS 3 HA CYS 3 3.883 2.474 1.693 16 HB2 CYS 3 2HB CYS 3 2.162 0.092 0.963 17 HB3 CYS 3 1HB CYS 3 3.377 0.112 2.230 18 H SER 4 H SER 4 4.740 -0.256 1.241 19 HA SER 4 HA SER 4 5.861 -0.192 -1.524 20 HB2 SER 4 2HB SER 4 8.017 -0.557 -0.651 21 HB3 SER 4 1HB SER 4 7.327 0.536 0.546 22 HG SER 4 HG SER 4 8.360 -1.433 1.366 23 H GLY 5 H GLY 5 4.810 -2.040 1.300 24 HA2 GLY 5 2HA GLY 5 4.555 -4.455 -0.435 25 HA3 GLY 5 1HA GLY 5 5.096 -4.583 1.241 26 H CYS 6 H CYS 6 2.577 -2.979 -0.525 27 HA CYS 6 HA CYS 6 0.213 -4.022 -0.054 28 HB2 CYS 6 2HB CYS 6 -0.550 -3.144 2.160 29 HB3 CYS 6 1HB CYS 6 0.630 -4.445 2.273 30 H SER 7 H SER 7 2.013 -1.641 -0.984 31 HA SER 7 HA SER 7 0.649 0.730 -0.287 32 HB2 SER 7 2HB SER 7 2.519 1.286 -1.428 33 HB3 SER 7 1HB SER 7 2.590 -0.291 -2.197 34 HG SER 7 HG SER 7 2.212 1.555 -3.623 35 H ARG 8 H ARG 8 -0.148 -1.986 -2.188 36 HA ARG 8 HA ARG 8 -1.806 -2.313 -3.892 37 HB2 ARG 8 2HB ARG 8 -3.240 -0.925 -1.595 38 HB3 ARG 8 1HB ARG 8 -3.892 -2.187 -2.635 39 HG2 ARG 8 2HG ARG 8 -1.470 -2.597 -0.929 40 HG3 ARG 8 1HG ARG 8 -3.091 -3.047 -0.429 41 HD2 ARG 8 2HD ARG 8 -3.099 -4.168 -2.833 42 HD3 ARG 8 1HD ARG 8 -1.349 -4.199 -2.538 43 HE ARG 8 HE ARG 8 -2.601 -5.052 -0.147 44 HH11 ARG 8 1HH2 ARG 8 -2.737 -6.022 -3.437 45 HH12 ARG 8 2HH2 ARG 8 -2.658 -7.716 -3.086 46 HH21 ARG 8 1HH1 ARG 8 -2.291 -7.261 0.332 47 HH22 ARG 8 2HH1 ARG 8 -2.405 -8.418 -0.953 48 HA PRO 9 HA PRO 9 -3.081 1.553 -5.608 49 HB2 PRO 9 2HB PRO 9 -5.768 1.422 -6.034 50 HB3 PRO 9 1HB PRO 9 -4.612 0.415 -6.929 51 HG2 PRO 9 2HG PRO 9 -6.534 -0.351 -4.872 52 HG3 PRO 9 1HG PRO 9 -5.669 -1.364 -6.040 53 HD2 PRO 9 2HD PRO 9 -5.047 -0.913 -3.251 54 HD3 PRO 9 1HD PRO 9 -4.251 -2.012 -4.405 55 H GLY 10 H GLY 10 -3.584 1.096 -2.543 56 HA2 GLY 10 2HA GLY 10 -4.649 3.826 -2.138 57 HA3 GLY 10 1HA GLY 10 -5.700 2.551 -1.536 58 H1 HOH 201 H2 CYS 3 1.469 -0.856 6.076 59 H2 HOH 201 H1 CYS 3 -0.032 -1.036 6.206 Start of MODEL 9 1 H1 MET 1 H MET 1 -2.172 2.135 -1.285 2 HA MET 1 HA MET 1 -2.212 2.663 1.681 3 HB2 MET 1 2HB MET 1 -0.993 0.516 0.015 4 HB3 MET 1 1HB MET 1 -0.162 0.983 1.493 5 HG2 MET 1 2HG MET 1 -3.026 0.676 1.896 6 HG3 MET 1 1HG MET 1 -2.311 -0.800 1.265 7 HE1 MET 1 3HE MET 1 -3.513 -1.264 4.023 8 HE2 MET 1 1HE MET 1 -2.138 -2.158 4.687 9 HE3 MET 1 2HE MET 1 -2.553 -2.312 2.981 10 H ASP 2 H ASP 2 -0.561 3.124 -1.382 11 HA ASP 2 HA ASP 2 1.205 4.583 -1.984 12 HB2 ASP 2 2HB ASP 2 -0.335 6.212 -0.974 13 HB3 ASP 2 1HB ASP 2 0.260 5.806 0.638 14 H CYS 3 H CYS 3 1.558 2.203 -0.242 15 HA CYS 3 HA CYS 3 4.049 2.979 1.202 16 HB2 CYS 3 2HB CYS 3 3.414 1.429 2.833 17 HB3 CYS 3 1HB CYS 3 1.865 2.068 2.300 18 H SER 4 H SER 4 4.675 -0.039 1.400 19 HA SER 4 HA SER 4 5.544 -0.370 -1.457 20 HB2 SER 4 2HB SER 4 7.638 -1.363 -0.155 21 HB3 SER 4 1HB SER 4 7.475 0.366 -0.450 22 HG SER 4 HG SER 4 7.725 0.363 1.670 23 H GLY 5 H GLY 5 4.551 -2.080 1.512 24 HA2 GLY 5 2HA GLY 5 4.804 -4.620 -0.044 25 HA3 GLY 5 1HA GLY 5 4.829 -4.544 1.714 26 H CYS 6 H CYS 6 2.690 -2.604 0.050 27 HA CYS 6 HA CYS 6 0.443 -4.041 -0.521 28 HB2 CYS 6 2HB CYS 6 -0.817 -3.369 1.702 29 HB3 CYS 6 1HB CYS 6 0.035 -4.903 1.589 30 H SER 7 H SER 7 2.039 -1.794 -1.129 31 HA SER 7 HA SER 7 0.827 0.675 -0.296 32 HB2 SER 7 2HB SER 7 2.394 1.502 -1.747 33 HB3 SER 7 1HB SER 7 2.984 -0.157 -1.751 34 HG SER 7 HG SER 7 2.632 0.578 -3.869 35 H ARG 8 H ARG 8 0.071 -1.859 -2.409 36 HA ARG 8 HA ARG 8 -1.535 -2.098 -4.102 37 HB2 ARG 8 2HB ARG 8 -2.989 -1.025 -1.656 38 HB3 ARG 8 1HB ARG 8 -3.634 -2.175 -2.823 39 HG2 ARG 8 2HG ARG 8 -1.186 -2.672 -1.184 40 HG3 ARG 8 1HG ARG 8 -2.775 -3.320 -0.814 41 HD2 ARG 8 2HD ARG 8 -2.491 -4.938 -2.341 42 HD3 ARG 8 1HD ARG 8 -2.109 -3.737 -3.584 43 HE ARG 8 HE ARG 8 0.216 -3.714 -2.320 44 HH11 ARG 8 1HH1 ARG 8 -1.539 -6.430 -1.557 45 HH12 ARG 8 2HH1 ARG 8 -0.409 -7.575 -2.200 46 HH21 ARG 8 1HH2 ARG 8 1.553 -5.170 -3.747 47 HH22 ARG 8 2HH2 ARG 8 1.343 -6.861 -3.441 48 HA PRO 9 HA PRO 9 -3.097 1.830 -5.449 49 HB2 PRO 9 2HB PRO 9 -5.776 1.547 -5.861 50 HB3 PRO 9 1HB PRO 9 -4.566 0.727 -6.867 51 HG2 PRO 9 2HG PRO 9 -6.399 -0.387 -4.895 52 HG3 PRO 9 1HG PRO 9 -5.470 -1.207 -6.160 53 HD2 PRO 9 2HD PRO 9 -4.866 -0.984 -3.341 54 HD3 PRO 9 1HD PRO 9 -4.006 -1.915 -4.593 55 H GLY 10 H GLY 10 -3.555 0.967 -2.437 56 HA2 GLY 10 2HA GLY 10 -4.941 3.524 -1.762 57 HA3 GLY 10 1HA GLY 10 -5.674 2.045 -1.158 58 H1 HOH 201 H2 CYS 3 1.492 -0.435 5.748 59 H2 HOH 201 H1 CYS 3 2.623 -1.378 5.379 Start of MODEL 10 1 H1 MET 1 H MET 1 -2.101 2.356 -1.544 2 HA MET 1 HA MET 1 -2.502 3.137 1.351 3 HB2 MET 1 2HB MET 1 -1.504 0.658 0.095 4 HB3 MET 1 1HB MET 1 -0.583 1.211 1.491 5 HG2 MET 1 2HG MET 1 -3.559 1.229 1.713 6 HG3 MET 1 1HG MET 1 -2.768 -0.344 1.714 7 HE1 MET 1 3HE MET 1 -2.467 3.268 3.173 8 HE2 MET 1 1HE MET 1 -0.796 2.748 2.928 9 HE3 MET 1 2HE MET 1 -1.404 3.019 4.555 10 H ASP 2 H ASP 2 -0.274 3.117 -1.385 11 HA ASP 2 HA ASP 2 1.694 4.353 -1.737 12 HB2 ASP 2 2HB ASP 2 0.964 5.623 0.913 13 HB3 ASP 2 1HB ASP 2 1.970 6.309 -0.361 14 H CYS 3 H CYS 3 1.163 2.120 0.589 15 HA CYS 3 HA CYS 3 3.422 2.112 2.320 16 HB2 CYS 3 2HB CYS 3 1.180 0.451 1.451 17 HB3 CYS 3 1HB CYS 3 2.612 -0.536 1.674 18 H SER 4 H SER 4 4.362 -0.631 1.447 19 HA SER 4 HA SER 4 5.846 0.203 -1.011 20 HB2 SER 4 2HB SER 4 7.421 -1.686 0.250 21 HB3 SER 4 1HB SER 4 7.618 0.055 0.434 22 HG SER 4 HG SER 4 7.209 -0.373 2.456 23 H GLY 5 H GLY 5 5.009 -2.688 0.892 24 HA2 GLY 5 2HA GLY 5 4.337 -4.112 -1.654 25 HA3 GLY 5 1HA GLY 5 4.927 -4.939 -0.200 26 H CYS 6 H CYS 6 2.909 -2.251 0.169 27 HA CYS 6 HA CYS 6 0.390 -3.704 0.509 28 HB2 CYS 6 2HB CYS 6 1.583 -3.962 2.581 29 HB3 CYS 6 1HB CYS 6 2.024 -2.256 2.577 30 H SER 7 H SER 7 2.021 -1.307 -0.857 31 HA SER 7 HA SER 7 0.509 1.043 -0.118 32 HB2 SER 7 2HB SER 7 2.529 1.533 -1.181 33 HB3 SER 7 1HB SER 7 2.407 0.131 -2.230 34 HG SER 7 HG SER 7 1.570 1.414 -3.656 35 H ARG 8 H ARG 8 -0.030 -1.841 -1.715 36 HA ARG 8 HA ARG 8 -1.653 -2.510 -3.309 37 HB2 ARG 8 2HB ARG 8 -3.107 -0.822 -1.237 38 HB3 ARG 8 1HB ARG 8 -3.762 -2.225 -2.078 39 HG2 ARG 8 2HG ARG 8 -1.260 -2.410 -0.444 40 HG3 ARG 8 1HG ARG 8 -2.850 -2.716 0.237 41 HD2 ARG 8 2HD ARG 8 -3.101 -4.203 -1.928 42 HD3 ARG 8 1HD ARG 8 -1.329 -4.228 -1.825 43 HE ARG 8 HE ARG 8 -2.914 -4.856 0.624 44 HH11 ARG 8 1HH2 ARG 8 -1.782 -6.420 -2.106 45 HH12 ARG 8 2HH2 ARG 8 -0.820 -7.587 -1.262 46 HH21 ARG 8 1HH1 ARG 8 -1.229 -6.072 1.832 47 HH22 ARG 8 2HH1 ARG 8 -0.508 -7.391 0.969 48 HA PRO 9 HA PRO 9 -3.066 0.948 -5.668 49 HB2 PRO 9 2HB PRO 9 -5.772 0.767 -5.970 50 HB3 PRO 9 1HB PRO 9 -4.649 -0.395 -6.705 51 HG2 PRO 9 2HG PRO 9 -6.485 -0.747 -4.462 52 HG3 PRO 9 1HG PRO 9 -5.692 -1.966 -5.474 53 HD2 PRO 9 2HD PRO 9 -4.936 -1.070 -2.839 54 HD3 PRO 9 1HD PRO 9 -4.180 -2.335 -3.836 55 H GLY 10 H GLY 10 -3.589 1.032 -2.525 56 HA2 GLY 10 2HA GLY 10 -4.394 3.859 -2.609 57 HA3 GLY 10 1HA GLY 10 -5.619 2.819 -1.893 58 H1 HOH 201 H2 CYS 3 0.745 -1.415 6.605 59 H2 HOH 201 H1 CYS 3 -0.042 -0.135 6.824